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MMsINC code: MMs02848328

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(CCNCCC(O)c1ccc(O)cc1)c1ccccc1

InChI:

InChI=1/C17H21NO2S/c19-15-8-6-14(7-9-15)17(20)10-11-18-12-13-21-16-4-2-1-3-5-16/h1-9,17-20H,10-13H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4416 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -3.5784	SlogP: 3.2931	Reactive groups: 0

Topological Properties
Globularity: 0.0340636	Sterimol/B1: 2.95324	Sterimol/B2: 3.43551	Sterimol/B3: 3.81731
Sterimol/B4: 5.49656	Sterimol/L: 20.1259

Surface and Volume Properties
Accessible surface: 595.328	Positive charged surface: 362.531	Negative charged surface: 232.796	Volume: 304.75
Hydrophobic surface: 454.806	Hydrophilic surface: 140.522

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02848329
PUBCHEM-ZINC02009458